dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate

C21H19Cl2NO4S — CID 156783559

IUPACdimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate
SMILESCOC(=O)C(CC(Sc1cc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C21H19Cl2NO4S/c1-27-20(25)14(21(26)28-2)11-18(13-7-8-15(22)16(23)9-13)29-19-10-12-5-3-4-6-17(12)24-19/h3-10,14,18,24H,11H2,1-2H3
InChIKeyVSGOTZQXZNMMLR-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.66
Rot. Bonds7

About dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate

dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate (PubChem CID 156783559) has the molecular formula C21H19Cl2NO4S and a molecular weight of 452.36 g/mol. Its IUPAC name is dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate
PubChem CID156783559
Molecular FormulaC21H19Cl2NO4S
Molecular Weight452.36 g/mol
Exact Mass451.04
IUPAC Namedimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate
SMILESCOC(=O)C(CC(Sc1cc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C21H19Cl2NO4S/c1-27-20(25)14(21(26)28-2)11-18(13-7-8-15(22)16(23)9-13)29-19-10-12-5-3-4-6-17(12)24-19/h3-10,14,18,24H,11H2,1-2H3
InChIKeyVSGOTZQXZNMMLR-UHFFFAOYSA-N
XLogP5.66
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
CID 115547694
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate
CID 154754322
methyl 5-amino-6-(1H-indol-2-ylsulfanyl)pyridine-2-carboxylate
CID 114409779
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539
3-amino-2-(1H-indol-2-ylsulfanyl)-4-methylpentan-1-ol
CID 114370676
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
methyl N-(1H-indol-2-yl)carbamate
CID 68950849
1-(3,4-dichlorophenyl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 43486537
methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
CID 2207835

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate (CID 156783559) is dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate is COC(=O)C(CC(Sc1cc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate?
The InChIKey is VSGOTZQXZNMMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4S/c1-27-20(25)14(21(26)28-2)11-18(13-7-8-15(22)16(23)9-13)29-19-10-12-5-3-4-6-17(12)24-19/h3-10,14,18,24H,11H2,1-2H3.
What are the key properties of dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate?
dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate has a molecular weight of 452.36 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(3,4-dichlorophenyl)-2-(1H-indol-2-ylsulfanyl)ethyl]propanedioate is sourced from PubChem (CID 156783559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).